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Added use_only_lr for long-range only integrals
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@ -42,3 +42,8 @@ doc: Read/Write |AO| erf integrals from/to disk [ Write | Read | None ]
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interface: ezfio,provider,ocaml
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default: None
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[use_only_lr]
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type: logical
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doc: If true, use only the long range part of the two-electron integrals instead of 1/r12
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interface: ezfio, provider, ocaml
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default: False
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@ -21,9 +21,9 @@ double precision function ao_two_e_integral(i, j, k, l)
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double precision :: P_new(0:max_dim,3),P_center(3),fact_p,pp
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double precision :: Q_new(0:max_dim,3),Q_center(3),fact_q,qq
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double precision :: ao_two_e_integral_schwartz_accel
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double precision :: ao_two_e_integral_cosgtos
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double precision, external :: ao_two_e_integral_erf
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double precision, external :: ao_two_e_integral_cosgtos
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double precision, external :: ao_two_e_integral_schwartz_accel
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if(use_cosgtos) then
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@ -31,13 +31,15 @@ double precision function ao_two_e_integral(i, j, k, l)
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ao_two_e_integral = ao_two_e_integral_cosgtos(i, j, k, l)
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else
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else if (use_only_lr) then
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if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
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ao_two_e_integral = ao_two_e_integral_erf(i, j, k, l)
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else if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then
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ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l)
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else
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else
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dim1 = n_pt_max_integrals
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@ -117,8 +119,6 @@ double precision function ao_two_e_integral(i, j, k, l)
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enddo ! q
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enddo ! p
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endif
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endif
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endif
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